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KEYORGANICS-ZINC02389094

 MMsINC code: MMs02110136
Type: Ionized
Formula: C12H16NO4S-
SMILES:   s1cccc1C(NC(OC(C)(C)C)=O)CC(=O)[O-]
InChI:   InChI=1/C12H17NO4S/c1-12(2,3)17-11(16)13-8(7-10(14)15)9-5-4-6-18-9/h4-6,8H,7H2,1-3H3,(H,13,16)(H,14,15)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-9.97138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.329 g/mol  logS: -2.53434  SlogP: 1.5494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135786  Sterimol/B1: 3.23397  Sterimol/B2: 3.30904  Sterimol/B3: 4.03406
  Sterimol/B4: 7.55334  Sterimol/L: 12.0208 
 
 Surface and Volume Properties
  Accessible surface: 494.364  Positive charged surface: 276.206  Negative charged surface: 218.159  Volume: 248.875
  Hydrophobic surface: 331.457  Hydrophilic surface: 162.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02110135
KEYORGANICS-ZINC02389094